Covpdb









Ligand
Ligand Name:   TG-0204998
Ligand Type:   peptide-like
Ligand ID:   COVPDB1507 PubChem:   59016378
Synonym(s):  
  •   schembl8053169
  • n-[(benzyloxy)carbonyl]-3-[(2,2-dimethylpropanoyl)amino]-l-alanyl-n-[(1s,2e)-4-oxo-1-[[(3s)-2-oxopyrrolidin-3-yl]methyl]pent-2-en-1-yl]-l-leucin-amide
show 1 synonym(s)
DrugBank:   - ChEMBL:   -
Canonical SMILES:   O=C1NCC[C@H]1C[C@@H](/C=C/C(=O)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CNC(=O)C(C)(C)C)NC(=O)OCc2ccccc2
Standard InChI:   InChI=1S/C32H47N5O7/c1-20(2)16-25(28(40)35-24(13-12-21(3)38)17-23-14-15-33-27(23)39)36-29(41)26(18-34-30(42)32(4,5)6)37-31(43)44-19-22-10-8-7-9-11-22/h7-13,20,23-26H,14-19H2,1-6H3,(H,33,39)(H,34,42)(H,35,40)(H,36,41)(H,37,43)/b13-12+/t23-,24+,25-,26-/m0/s1
Molecular Formula:   C32H47N5O7 Mol. Weight:   613.34753 logP:   2.1308
HBD:   5 HBA:   7
#Rotatable Bonds:   15 TPSA:   171.8

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Genome polyprotein P03313 (POLG_CXB3N) Coxsackievirus B3 (strain Nancy) 2ZU3 ZU3 Ki : 800 nM PDBBind SHOW
Replicase polyprotein 1ab P0C6X7 (R1AB_SARS) Severe acute respiratory syndrome coronavirus (SARS-CoV) 2ZU4 ZU3 Ki : 38 nM PDBBind SHOW